Water adsorption on O (2×2) Ru (0001): STM experiments and first-principles calculations

Pepa Cabrera-Sanfelix, Daniel Sánchez-Portal, Aitor Mugarza, Tomoko Shimizu, Miquel Salmeron, Andrés Arnau

研究成果: Article

21 引用 (Scopus)

抄録

We present a combined theoretical and experimental study of water adsorption on Ru(0001) precovered with 0.25 ML (monolayer) of oxygen forming a (2×2) structure. Several structures were analyzed by means of density functional theory calculations for which scanning tunneling microscope (STM) simulations were performed and compared with experimental data. Up to 0.25 ML, the molecules bind to the exposed Ru atoms of the 2×2 unit cell via the lone pair orbitals. The molecular plane is almost parallel to the surface with its H atoms pointing toward the chemisorbed O atoms of the 2×2 unit cell forming hydrogen bonds. The existence of these additional hydrogen bonds increases the adsorption energy of the water molecule to approximately 616 meV, which is ∼220 meV more stable than on the clean Ru(0001) surface with a similar configuration. The binding energy shows only a weak dependence on water coverage, with a shallow minimum for a row structure at 0.125 ML. This is consistent with the STM experiments that show a tendency of the molecules to form linear rows at intermediate coverage. Our calculations also suggest the possible formation of water dimers near 0.25 ML.

元の言語English
記事番号205438
ジャーナルPhysical Review B - Condensed Matter and Materials Physics
76
発行部数20
DOI
出版物ステータスPublished - 2007 11 27
外部発表Yes

Fingerprint

Monolayers
Microscopes
microscopes
Scanning
Adsorption
adsorption
scanning
Water
Atoms
water
Molecules
Hydrogen bonds
Experiments
hydrogen bonds
atoms
molecules
Binding energy
cells
Dimers
Density functional theory

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

これを引用

Water adsorption on O (2×2) Ru (0001) : STM experiments and first-principles calculations. / Cabrera-Sanfelix, Pepa; Sánchez-Portal, Daniel; Mugarza, Aitor; Shimizu, Tomoko; Salmeron, Miquel; Arnau, Andrés.

:: Physical Review B - Condensed Matter and Materials Physics, 巻 76, 番号 20, 205438, 27.11.2007.

研究成果: Article

Cabrera-Sanfelix, Pepa ; Sánchez-Portal, Daniel ; Mugarza, Aitor ; Shimizu, Tomoko ; Salmeron, Miquel ; Arnau, Andrés. / Water adsorption on O (2×2) Ru (0001) : STM experiments and first-principles calculations. :: Physical Review B - Condensed Matter and Materials Physics. 2007 ; 巻 76, 番号 20.
@article{7c5b08b3257b4aef9d205d166630ecc0,
title = "Water adsorption on O (2×2) Ru (0001): STM experiments and first-principles calculations",
abstract = "We present a combined theoretical and experimental study of water adsorption on Ru(0001) precovered with 0.25 ML (monolayer) of oxygen forming a (2×2) structure. Several structures were analyzed by means of density functional theory calculations for which scanning tunneling microscope (STM) simulations were performed and compared with experimental data. Up to 0.25 ML, the molecules bind to the exposed Ru atoms of the 2×2 unit cell via the lone pair orbitals. The molecular plane is almost parallel to the surface with its H atoms pointing toward the chemisorbed O atoms of the 2×2 unit cell forming hydrogen bonds. The existence of these additional hydrogen bonds increases the adsorption energy of the water molecule to approximately 616 meV, which is ∼220 meV more stable than on the clean Ru(0001) surface with a similar configuration. The binding energy shows only a weak dependence on water coverage, with a shallow minimum for a row structure at 0.125 ML. This is consistent with the STM experiments that show a tendency of the molecules to form linear rows at intermediate coverage. Our calculations also suggest the possible formation of water dimers near 0.25 ML.",
author = "Pepa Cabrera-Sanfelix and Daniel S{\'a}nchez-Portal and Aitor Mugarza and Tomoko Shimizu and Miquel Salmeron and Andr{\'e}s Arnau",
year = "2007",
month = "11",
day = "27",
doi = "10.1103/PhysRevB.76.205438",
language = "English",
volume = "76",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Physical Society",
number = "20",

}

TY - JOUR

T1 - Water adsorption on O (2×2) Ru (0001)

T2 - STM experiments and first-principles calculations

AU - Cabrera-Sanfelix, Pepa

AU - Sánchez-Portal, Daniel

AU - Mugarza, Aitor

AU - Shimizu, Tomoko

AU - Salmeron, Miquel

AU - Arnau, Andrés

PY - 2007/11/27

Y1 - 2007/11/27

N2 - We present a combined theoretical and experimental study of water adsorption on Ru(0001) precovered with 0.25 ML (monolayer) of oxygen forming a (2×2) structure. Several structures were analyzed by means of density functional theory calculations for which scanning tunneling microscope (STM) simulations were performed and compared with experimental data. Up to 0.25 ML, the molecules bind to the exposed Ru atoms of the 2×2 unit cell via the lone pair orbitals. The molecular plane is almost parallel to the surface with its H atoms pointing toward the chemisorbed O atoms of the 2×2 unit cell forming hydrogen bonds. The existence of these additional hydrogen bonds increases the adsorption energy of the water molecule to approximately 616 meV, which is ∼220 meV more stable than on the clean Ru(0001) surface with a similar configuration. The binding energy shows only a weak dependence on water coverage, with a shallow minimum for a row structure at 0.125 ML. This is consistent with the STM experiments that show a tendency of the molecules to form linear rows at intermediate coverage. Our calculations also suggest the possible formation of water dimers near 0.25 ML.

AB - We present a combined theoretical and experimental study of water adsorption on Ru(0001) precovered with 0.25 ML (monolayer) of oxygen forming a (2×2) structure. Several structures were analyzed by means of density functional theory calculations for which scanning tunneling microscope (STM) simulations were performed and compared with experimental data. Up to 0.25 ML, the molecules bind to the exposed Ru atoms of the 2×2 unit cell via the lone pair orbitals. The molecular plane is almost parallel to the surface with its H atoms pointing toward the chemisorbed O atoms of the 2×2 unit cell forming hydrogen bonds. The existence of these additional hydrogen bonds increases the adsorption energy of the water molecule to approximately 616 meV, which is ∼220 meV more stable than on the clean Ru(0001) surface with a similar configuration. The binding energy shows only a weak dependence on water coverage, with a shallow minimum for a row structure at 0.125 ML. This is consistent with the STM experiments that show a tendency of the molecules to form linear rows at intermediate coverage. Our calculations also suggest the possible formation of water dimers near 0.25 ML.

UR - http://www.scopus.com/inward/record.url?scp=36749036615&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=36749036615&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.76.205438

DO - 10.1103/PhysRevB.76.205438

M3 - Article

AN - SCOPUS:36749036615

VL - 76

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 20

M1 - 205438

ER -